naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride

C27H32ClN5O4 — CID 70524230

About naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride

naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride (PubChem CID 70524230) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride.

Molecular Properties

• Compound Name: naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
• PubChem CID: 70524230
• Molecular Formula: C27H32ClN5O4
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.21
• IUPAC Name: naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Oc1cccc2ccccc12.Cl
• InChI: InChI=1S/C27H31N5O4.ClH/c1-18(33)31-23(17-19-9-3-2-4-10-19)25(34)32-22(14-8-16-30-27(28)29)26(35)36-24-15-7-12-20-11-5-6-13-21(20)24;/h2-7,9-13,15,22-23H,8,14,16-17H2,1H3,(H,31,33)(H,32,34)(H4,28,29,30);1H/t22-,23-;/m0./s1
• InChIKey: CKFPJGLIIDHAEJ-SJEIDVEUSA-N
• XLogP: 2.45
• TPSA: 148.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

The IUPAC name of naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride (CID 70524230) is naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride.

What is the SMILES notation for naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

The canonical SMILES for naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Oc1cccc2ccccc12.Cl.

What is the InChIKey of naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

The InChIKey is CKFPJGLIIDHAEJ-SJEIDVEUSA-N. The full InChI is InChI=1S/C27H31N5O4.ClH/c1-18(33)31-23(17-19-9-3-2-4-10-19)25(34)32-22(14-8-16-30-27(28)29)26(35)36-24-15-7-12-20-11-5-6-13-21(20)24;/h2-7,9-13,15,22-23H,8,14,16-17H2,1H3,(H,31,33)(H,32,34)(H4,28,29,30);1H/t22-,23-;/m0./s1.

What are the key properties of naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride?

naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride has a molecular weight of 526.04 g/mol, XLogP of 2.45, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride is sourced from PubChem (CID 70524230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).